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Title: Materials Data on TePHO5 by Materials Project

Abstract

PHTeO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PHTeO5 sheet oriented in the (1, 0, 1) direction. P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.10 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.12 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.78 Å) and two longer (2.80 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.32 Å) Te–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ andmore » one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-756804
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TePHO5; H-O-P-Te
OSTI Identifier:
1290631
DOI:
https://doi.org/10.17188/1290631

Citation Formats

The Materials Project. Materials Data on TePHO5 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1290631.
The Materials Project. Materials Data on TePHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1290631
The Materials Project. 2014. "Materials Data on TePHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1290631. https://www.osti.gov/servlets/purl/1290631. Pub date:Mon May 05 00:00:00 EDT 2014
@article{osti_1290631,
title = {Materials Data on TePHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {PHTeO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PHTeO5 sheet oriented in the (1, 0, 1) direction. P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.10 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.12 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.78 Å) and two longer (2.80 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.32 Å) Te–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1290631},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}